[(2R)-3-(3-chloro-4-hydroxy-5-methylphenyl)-1-[3-[1-(3-hexoxy-3-oxopropyl)piperidin-4-yl]butyl-methylamino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C44H64ClN5O7 — CID 71215177

About [(2R)-3-(3-chloro-4-hydroxy-5-methylphenyl)-1-[3-[1-(3-hexoxy-3-oxopropyl)piperidin-4-yl]butyl-methylamino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(3-chloro-4-hydroxy-5-methylphenyl)-1-[3-[1-(3-hexoxy-3-oxopropyl)piperidin-4-yl]butyl-methylamino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 71215177) has the molecular formula C44H64ClN5O7 and a molecular weight of 810.48 g/mol. Its IUPAC name is [(2R)-3-(3-chloro-4-hydroxy-5-methylphenyl)-1-[3-[1-(3-hexoxy-3-oxopropyl)piperidin-4-yl]butyl-methylamino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(3-chloro-4-hydroxy-5-methylphenyl)-1-[3-[1-(3-hexoxy-3-oxopropyl)piperidin-4-yl]butyl-methylamino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 71215177
• Molecular Formula: C44H64ClN5O7
• Molecular Weight: 810.48 g/mol
• Exact Mass: 809.45
• IUPAC Name: [(2R)-3-(3-chloro-4-hydroxy-5-methylphenyl)-1-[3-[1-(3-hexoxy-3-oxopropyl)piperidin-4-yl]butyl-methylamino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CCCCCCOC(=O)CCN1CCC(C(C)CCN(C)C(=O)[C@@H](Cc2cc(C)c(O)c(Cl)c2)OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)CC1
• InChI: InChI=1S/C44H64ClN5O7/c1-5-6-7-10-27-56-40(51)19-23-48-21-14-34(15-22-48)31(2)13-20-47(4)42(53)39(30-33-28-32(3)41(52)37(45)29-33)57-44(55)49-24-17-36(18-25-49)50-26-16-35-11-8-9-12-38(35)46-43(50)54/h8-9,11-12,28-29,31,34,36,39,52H,5-7,10,13-27,30H2,1-4H3,(H,46,54)/t31?,39-/m1/s1
• InChIKey: GZNBQYSMCKMCPA-SPHMRXAWSA-N
• XLogP: 7.67
• TPSA: 131.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.48
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3-chloro-4-hydroxy-5-methylphenyl)-1-[3-[1-(3-hexoxy-3-oxopropyl)piperidin-4-yl]butyl-methylamino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-(3-chloro-4-hydroxy-5-methylphenyl)-1-[3-[1-(3-hexoxy-3-oxopropyl)piperidin-4-yl]butyl-methylamino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 71215177) is [(2R)-3-(3-chloro-4-hydroxy-5-methylphenyl)-1-[3-[1-(3-hexoxy-3-oxopropyl)piperidin-4-yl]butyl-methylamino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-(3-chloro-4-hydroxy-5-methylphenyl)-1-[3-[1-(3-hexoxy-3-oxopropyl)piperidin-4-yl]butyl-methylamino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(3-chloro-4-hydroxy-5-methylphenyl)-1-[3-[1-(3-hexoxy-3-oxopropyl)piperidin-4-yl]butyl-methylamino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CCCCCCOC(=O)CCN1CCC(C(C)CCN(C)C(=O)[C@@H](Cc2cc(C)c(O)c(Cl)c2)OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)CC1.

What is the InChIKey of [(2R)-3-(3-chloro-4-hydroxy-5-methylphenyl)-1-[3-[1-(3-hexoxy-3-oxopropyl)piperidin-4-yl]butyl-methylamino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is GZNBQYSMCKMCPA-SPHMRXAWSA-N. The full InChI is InChI=1S/C44H64ClN5O7/c1-5-6-7-10-27-56-40(51)19-23-48-21-14-34(15-22-48)31(2)13-20-47(4)42(53)39(30-33-28-32(3)41(52)37(45)29-33)57-44(55)49-24-17-36(18-25-49)50-26-16-35-11-8-9-12-38(35)46-43(50)54/h8-9,11-12,28-29,31,34,36,39,52H,5-7,10,13-27,30H2,1-4H3,(H,46,54)/t31?,39-/m1/s1.

What are the key properties of [(2R)-3-(3-chloro-4-hydroxy-5-methylphenyl)-1-[3-[1-(3-hexoxy-3-oxopropyl)piperidin-4-yl]butyl-methylamino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-(3-chloro-4-hydroxy-5-methylphenyl)-1-[3-[1-(3-hexoxy-3-oxopropyl)piperidin-4-yl]butyl-methylamino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 810.48 g/mol, XLogP of 7.67, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(3-chloro-4-hydroxy-5-methylphenyl)-1-[3-[1-(3-hexoxy-3-oxopropyl)piperidin-4-yl]butyl-methylamino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 71215177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).